[
  {
    "molid": "mol13387",
    "smiles": "O=C1CC(c2ccccc2)NC(=O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1C[C@@H](c2ccccc2)NC(=O)N1",
        "std_free_energy": -7.2174272537231445,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1C[C@@H](c2ccccc2)[N-]C(=O)N1",
        "std_free_energy": 4.481019020080566,
        "relative_population": 0.43505281754725517
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1C[C@@H](c2ccccc2)NC(=O)[N-]1",
        "std_free_energy": 4.219754219055176,
        "relative_population": 0.5649471824527449
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.1999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.2200002670288,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]